4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate
Basic information
- CAS
52793-97-2- Standard SMILES
CC12CCC(/C(=C/c3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.CS(=O)(=O)[O-]- InChIKey
BPDGKTMMBDRVHQ-UNVLYCKESA-M- Molecular formula
- C21H31NO4S
- Average molar mass
- 393.5 g/mol
- Monoisotopic mass
- 393.19737964
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate
- IUPAC
- methanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
- English name
- methyl N,N,N-trimethyl-4-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]anilinium sulphate
- Molecular formula
- C21H31NO5S
- Molecular weight
- 409.54
Names & synonyms
4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfateDTXSID901021735Benzenaminium, N,N,N-trimethyl-4-((4,7,7-trimethyl-3-oxobicyclo(2.2.1)hept-2-ylidene)methyl)-, methyl sulfateOBMPTMSRefChem:96847DTXCID30150670952793-97-24-(2-Oxo-3-bornylidenemethyl)phenyl trimethylammonium methylsulphateCAMPHOR BENZALKONIUM METHOSULFATEmethanesulfonate;trimethyl-[4-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium(Z)-N,N,N-trimethyl-4-((4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene)methyl)benzenaminium methyl sulfateSCHEMBL337974
Show more names
Camphor Benzalkonium MethosulfatCamphor Benzalkonium Methosu.fateCamphor benzalkonium methosulfate in MethanolCamphor benzalkonium methyl sulfate in methanolCamphor Impurity 7（Camphor Benzalkonium Methosulfate）4-(2-OXO-3-BORNYLIDENEMETHYL)PHENYLTRIMETHYLAMMONIUMMET.
Properties
Computed structural properties
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 582
Experimental & physicochemical properties
CosmeticsUv absorber; Uv filter
Physicochemical properties
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- Major Application
- environmental
- Cosmetics Ingredients Functions
- ANTISTATICUV FILTERUV ABSORBERANTIMICROBIAL
- InChI
- InChI=1S/C20H28NO.CH4O4S/c1-19(2)17-11-12-20(19,3)18(22)16(17)13-14-7-9-15(10-8-14)21(4,5)6;1-5-6(2,3)4/h7-10,13,17H,11-12H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
- InChIKey
- ZANFQAKBYANGPR-UHFFFAOYSA-M
- SMILES
- S([O-])(=O)(=O)OC.CC12CCC(C(=CC3C=CC([N+](C)(C)C)=CC=3)C1=O)C2(C)C
- LogP
- -0.043 · -0.043 (est)
- UNSPSC Code
- 12352212 · 12352212
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (95.1%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 15 consumer products that contain Camphor Benzalkonium Methosulfate in the following categories is provided:
Use ClassificationCosmetics -> Uv absorber; Uv filter
Applications
UsesCamphor benzalkonium methosulfate is a sunscreen agent found in cosmetics.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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